CID 11556404

(2s)-2-[[(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino-n-[(1s)-4-guanidino-1-[[[(1s)-1-(1-naphthyl)ethyl]amino]methyl]butyl]pentanamide

Structural Information

Molecular Formula
C33H48N10O3
SMILES
C[C@@H](C1=CC=CC2=CC=CC=C21)NC[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC3=CC=C(C=C3)O)N
InChI
InChI=1S/C33H48N10O3/c1-21(26-11-4-8-23-7-2-3-10-27(23)26)41-20-24(9-5-17-39-32(35)36)42-31(46)29(12-6-18-40-33(37)38)43-30(45)28(34)19-22-13-15-25(44)16-14-22/h2-4,7-8,10-11,13-16,21,24,28-29,41,44H,5-6,9,12,17-20,34H2,1H3,(H,42,46)(H,43,45)(H4,35,36,39)(H4,37,38,40)/t21-,24-,28-,29-/m0/s1
InChIKey
FHMJCARXGYJTJP-JJZWIAAGSA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(1S)-1-naphthalen-1-ylethyl]amino]pentan-2-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

632.3911 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.39838 249.2
[M+Na]+ 655.38032 252.0
[M-H]- 631.38382 249.9
[M+NH4]+ 650.42492 253.1
[M+K]+ 671.35426 252.9
[M+H-H2O]+ 615.38836 229.2
[M+HCOO]- 677.38930 253.9
[M+CH3COO]- 691.40495 297.3
[M+Na-2H]- 653.36577 289.4
[M]+ 632.39055 294.4
[M]- 632.39165 294.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.